501
  Mrv0541 02231214432D          

 17 17  0  0  0  0            999 V2000
    2.8795   -0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    1.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    2.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    4.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00501

> <DATABASE_NAME>
drugbank

> <SMILES>
C\N=C(\NCCSCC1=C(C)NC=N1)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.473564589152033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
252.115715232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.10935610666666695

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
252.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.978992917390485

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382499342054437

> <JCHEM_PKA_STRONGEST_BASIC>
6.913918811850311

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
70.3171

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cimetidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00501

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cimetidine

> <SYNONYMS>
Cimetidin; Cimetidina; Cimétidine; Cimetidinum

> <BRANDS>
Cimetag; Tagamet; Tagamet HB; Tagamet HB200; Ulcedine; Ulcerfen; Ulcimet

> <SALTS>
Cimetidine Hydrochloride

$$$$